AI Article Synopsis
- Oxygen transport in Pr(2)NiO(4+delta) was studied using molecular dynamics simulations and Born model potentials, revealing that oxygen diffusion is highly directional and mainly occurs through an interstitialcy mechanism in the a-b plane.
- The research found that oxygen diffusivity shows only a slight variation with changing oxygen interstitial concentrations, aligning with experimental data.
- The activation energy for oxygen migration ranged from 0.49 to 0.64 eV over the temperature span of 800-1500 K, depending on hyperstoichiometry levels, and comparisons were made with previous studies on similar materials like K(2)NiF(4).
Article Abstract
Oxygen transport in tetragonal Pr(2)NiO(4+delta) has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr(2)NiO(4+delta) is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K(2)NiF(4) structure materials.
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| http://dx.doi.org/10.1039/c001809k | DOI Listing |
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